MDAnalysis / MDAKitsLinks
The MDAnalysis Toolkits Registry
☆19Updated last week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆41Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Advanced toolkit for binding free energy calculations☆34Updated 4 months ago
- ☆41Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated this week
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- User Guide for MDAnalysis☆29Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Robust Equilibration Detection☆26Updated 4 months ago
- Useful Collective Variables for OpenMM☆17Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Density based object completion over PBC.☆30Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆65Updated 5 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated 2 weeks ago
- ☆44Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago